NPASS drugs

Drug Information

Drug ID:	NPD5983
Drug Name:	Etiprednol Dicloacetate
Molecular Formula:	C24H30Cl2O6
Canonical SMILES:	CCOC(=O)[C@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)OC(=O)C(Cl)Cl
Standard InCHI:	InChI=1S/C24H30Cl2O6/c1-4-31-21(30)24(32-20(29)19(25)26)10-8-16-15-6-5-13-11-14(27)7-9-22(13,2)18(15)17(28)12-23(16,24)3/h7,9,11,15-19,28H,4-6,8,10,12H2,1-3H3/t15-,16-,17-,18+,22-,23-,24-/m0/s1
Standard InCHIKey:	QAIOVDNCIZSSSF-RFAJLIJZSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5983

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	180
0.1-0.2	993
0.2-0.3	3280
0.3-0.4	6319
0.4-0.5	9488
0.5-0.6	4965
0.6-0.7	4469
0.7-0.8	1170
0.8-0.85	24
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8661	NPC44063
High Similarity	0.8509	NPC2766
Intermediate Similarity	0.839	NPC270958
Intermediate Similarity	0.8376	NPC194100
Intermediate Similarity	0.8291	NPC71348
Intermediate Similarity	0.8276	NPC197428
Intermediate Similarity	0.825	NPC118638
Intermediate Similarity	0.822	NPC202889
Intermediate Similarity	0.8205	NPC214797
Intermediate Similarity	0.8205	NPC231589
Intermediate Similarity	0.8205	NPC118860
Intermediate Similarity	0.8158	NPC29705
Intermediate Similarity	0.8142	NPC22388
Intermediate Similarity	0.8136	NPC170487
Intermediate Similarity	0.813	NPC313528
Intermediate Similarity	0.8125	NPC144956
Intermediate Similarity	0.8103	NPC94529
Intermediate Similarity	0.8067	NPC250109
Intermediate Similarity	0.8067	NPC962
Intermediate Similarity	0.8036	NPC114274
Intermediate Similarity	0.8034	NPC241927
Intermediate Similarity	0.8034	NPC258543
Intermediate Similarity	0.8017	NPC144854
Intermediate Similarity	0.8017	NPC3316
Intermediate Similarity	0.8	NPC473255
Intermediate Similarity	0.8	NPC235889
Intermediate Similarity	0.7983	NPC280782
Intermediate Similarity	0.7983	NPC234042
Intermediate Similarity	0.7983	NPC152117
Intermediate Similarity	0.797	NPC473396
Intermediate Similarity	0.7967	NPC109973
Intermediate Similarity	0.7966	NPC235077
Intermediate Similarity	0.7965	NPC472972
Intermediate Similarity	0.7949	NPC154608
Intermediate Similarity	0.7949	NPC277017
Intermediate Similarity	0.7949	NPC192813
Intermediate Similarity	0.7946	NPC18509
Intermediate Similarity	0.7934	NPC49492
Intermediate Similarity	0.7934	NPC190286
Intermediate Similarity	0.7934	NPC266728
Intermediate Similarity	0.7931	NPC181265
Intermediate Similarity	0.7931	NPC96377
Intermediate Similarity	0.7931	NPC231530
Intermediate Similarity	0.7931	NPC196528
Intermediate Similarity	0.7931	NPC278628
Intermediate Similarity	0.7913	NPC140723
Intermediate Similarity	0.7886	NPC473203
Intermediate Similarity	0.7886	NPC475041
Intermediate Similarity	0.7881	NPC304495
Intermediate Similarity	0.7876	NPC477854
Intermediate Similarity	0.7874	NPC473265
Intermediate Similarity	0.7874	NPC473253
Intermediate Similarity	0.7874	NPC470882
Intermediate Similarity	0.7869	NPC471854
Intermediate Similarity	0.7857	NPC477853
Intermediate Similarity	0.7851	NPC471398
Intermediate Similarity	0.7851	NPC473798
Intermediate Similarity	0.7845	NPC255309
Intermediate Similarity	0.784	NPC222688
Intermediate Similarity	0.7833	NPC474516
Intermediate Similarity	0.7823	NPC79579
Intermediate Similarity	0.7815	NPC5284
Intermediate Similarity	0.7805	NPC153440
Intermediate Similarity	0.7805	NPC311554
Intermediate Similarity	0.7805	NPC257457
Intermediate Similarity	0.7803	NPC245017
Intermediate Similarity	0.7797	NPC293850
Intermediate Similarity	0.7797	NPC470269
Intermediate Similarity	0.7797	NPC472825
Intermediate Similarity	0.7795	NPC470973
Intermediate Similarity	0.7788	NPC108078
Intermediate Similarity	0.7787	NPC152199
Intermediate Similarity	0.7787	NPC134869
Intermediate Similarity	0.7787	NPC40632
Intermediate Similarity	0.7787	NPC328374
Intermediate Similarity	0.7787	NPC235539
Intermediate Similarity	0.7787	NPC148458
Intermediate Similarity	0.7787	NPC298278
Intermediate Similarity	0.7787	NPC251236
Intermediate Similarity	0.7787	NPC96312
Intermediate Similarity	0.7786	NPC296617
Intermediate Similarity	0.7778	NPC102352
Intermediate Similarity	0.7778	NPC473979
Intermediate Similarity	0.7778	NPC475571
Intermediate Similarity	0.7769	NPC472926
Intermediate Similarity	0.7769	NPC255017
Intermediate Similarity	0.7769	NPC471855
Intermediate Similarity	0.7769	NPC49451
Intermediate Similarity	0.7769	NPC317210
Intermediate Similarity	0.7769	NPC52634
Intermediate Similarity	0.776	NPC470921
Intermediate Similarity	0.776	NPC46570
Intermediate Similarity	0.7759	NPC159442
Intermediate Similarity	0.7752	NPC470880
Intermediate Similarity	0.775	NPC201992
Intermediate Similarity	0.775	NPC207689
Intermediate Similarity	0.775	NPC43775
Intermediate Similarity	0.7742	NPC5292
Intermediate Similarity	0.7731	NPC41405
Intermediate Similarity	0.7731	NPC27814
Intermediate Similarity	0.7724	NPC239273
Intermediate Similarity	0.7712	NPC475294
Intermediate Similarity	0.7705	NPC326542
Intermediate Similarity	0.7705	NPC243354
Intermediate Similarity	0.7705	NPC474906
Intermediate Similarity	0.7705	NPC178289
Intermediate Similarity	0.7705	NPC18547
Intermediate Similarity	0.7698	NPC107493
Intermediate Similarity	0.7698	NPC269642
Intermediate Similarity	0.7692	NPC471293
Intermediate Similarity	0.7692	NPC228669
Intermediate Similarity	0.7692	NPC137657
Intermediate Similarity	0.7692	NPC96268
Intermediate Similarity	0.7692	NPC164835
Intermediate Similarity	0.7687	NPC473233
Intermediate Similarity	0.7686	NPC289312
Intermediate Similarity	0.7686	NPC11252
Intermediate Similarity	0.7686	NPC90769
Intermediate Similarity	0.7686	NPC207251
Intermediate Similarity	0.7686	NPC100267
Intermediate Similarity	0.7686	NPC475524
Intermediate Similarity	0.768	NPC474585
Intermediate Similarity	0.7679	NPC111015
Intermediate Similarity	0.7674	NPC473888
Intermediate Similarity	0.7672	NPC308351
Intermediate Similarity	0.7672	NPC473928
Intermediate Similarity	0.7672	NPC271266
Intermediate Similarity	0.7669	NPC130447
Intermediate Similarity	0.7667	NPC76084
Intermediate Similarity	0.7667	NPC6206
Intermediate Similarity	0.7667	NPC210005
Intermediate Similarity	0.7661	NPC297179
Intermediate Similarity	0.7661	NPC17772
Intermediate Similarity	0.7658	NPC168027
Intermediate Similarity	0.7658	NPC185936
Intermediate Similarity	0.7652	NPC218383
Intermediate Similarity	0.7652	NPC15390
Intermediate Similarity	0.7652	NPC167974
Intermediate Similarity	0.7642	NPC176840
Intermediate Similarity	0.7642	NPC207217
Intermediate Similarity	0.7638	NPC469789
Intermediate Similarity	0.7638	NPC120724
Intermediate Similarity	0.7627	NPC319077
Intermediate Similarity	0.7627	NPC97202
Intermediate Similarity	0.7627	NPC260268
Intermediate Similarity	0.7627	NPC476027
Intermediate Similarity	0.7627	NPC49958
Intermediate Similarity	0.7627	NPC150531
Intermediate Similarity	0.7627	NPC214264
Intermediate Similarity	0.7627	NPC181357
Intermediate Similarity	0.7627	NPC48733
Intermediate Similarity	0.7627	NPC296945
Intermediate Similarity	0.7627	NPC302607
Intermediate Similarity	0.7627	NPC50692
Intermediate Similarity	0.7627	NPC202167
Intermediate Similarity	0.7627	NPC85829
Intermediate Similarity	0.7627	NPC171137
Intermediate Similarity	0.7627	NPC152695
Intermediate Similarity	0.7623	NPC471627
Intermediate Similarity	0.7623	NPC471173
Intermediate Similarity	0.7623	NPC178981
Intermediate Similarity	0.7623	NPC208998
Intermediate Similarity	0.7623	NPC198539
Intermediate Similarity	0.7623	NPC51978
Intermediate Similarity	0.7623	NPC7921
Intermediate Similarity	0.7619	NPC310511
Intermediate Similarity	0.7615	NPC471407
Intermediate Similarity	0.7615	NPC231529
Intermediate Similarity	0.7607	NPC191892
Intermediate Similarity	0.7607	NPC264048
Intermediate Similarity	0.7607	NPC469985
Intermediate Similarity	0.7607	NPC275583
Intermediate Similarity	0.7603	NPC146945
Intermediate Similarity	0.7603	NPC470281
Intermediate Similarity	0.7603	NPC171888
Intermediate Similarity	0.76	NPC472933
Intermediate Similarity	0.76	NPC469488
Intermediate Similarity	0.76	NPC319570
Intermediate Similarity	0.76	NPC161065
Intermediate Similarity	0.76	NPC470777
Intermediate Similarity	0.76	NPC270850
Intermediate Similarity	0.76	NPC305260
Intermediate Similarity	0.76	NPC61520
Intermediate Similarity	0.7597	NPC287423
Intermediate Similarity	0.7589	NPC109414
Intermediate Similarity	0.7586	NPC252614
Intermediate Similarity	0.7586	NPC476240
Intermediate Similarity	0.7586	NPC477052
Intermediate Similarity	0.7586	NPC81530
Intermediate Similarity	0.7586	NPC476223
Intermediate Similarity	0.7586	NPC477051
Intermediate Similarity	0.7586	NPC224720
Intermediate Similarity	0.7586	NPC477053
Intermediate Similarity	0.7583	NPC474242
Intermediate Similarity	0.7583	NPC214644
Intermediate Similarity	0.7583	NPC141350
Intermediate Similarity	0.7583	NPC10064
Intermediate Similarity	0.7583	NPC470257
Intermediate Similarity	0.7583	NPC170221
Intermediate Similarity	0.7581	NPC122033

Drug Structure

NPD5983 OpenBabel08211708292D 33 36 0 0 1 0 0 0 0 0999 V2000 -1.2504 3.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 -0.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8466 0.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5243 2.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 -3.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6943 -2.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0796 -1.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8451 -1.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 -1.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 -0.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2339 -3.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6934 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3877 -2.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0799 -2.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6940 -1.9542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8471 -1.4656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5403 -0.4881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5405 -1.4652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5007 0.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7747 0.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3874 -1.9537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8468 -0.4886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2979 1.7947 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4295 0.5372 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9575 -3.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3863 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9775 -0.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9281 1.2790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7268 1.6297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 0.4881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 0.9777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 3 23 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 22 1 0 0 0 0 10 24 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 13 22 1 0 0 0 0 14 27 2 0 0 0 0 15 6 1 1 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 23 1 6 0 0 0 17 18 1 0 0 0 0 17 28 1 6 0 0 0 18 22 1 6 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 20 29 2 0 0 0 0 20 32 1 0 0 0 0 21 30 2 0 0 0 0 21 31 1 0 0 0 0 22 2 1 6 0 0 0 23 24 1 1 0 0 0 24 21 1 6 0 0 0 24 32 1 0 0 0 0 28 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012163
DrugBank	DB05442
ChEMBL	CHEMBL2107614
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	135783
CAS Number	199331-40-3

Drug Properties

Molecular Weight	484.14
ALogP	1.904
MLogP	3.22
XLogP	3.499
HDA	6
HBD	1
Rotatable Bonds	12
TPSA	89.9
RO5 Violation	0